VO基态(X^4Σ^-)的势能函数与光谱常数  

Spectroscopic parameters and potential energy function of the ground state of VO(X^4Σ^-)

作　　者：魏洪源[1] 胡睿[1] 刘国平[1] 罗顺忠[1] 

机构地区：[1]中国工程物理研究院,核物理与化学研究所,四川绵阳621900

出　　处：《计算机与应用化学》2010年第6期781-784,共4页Computers and Applied Chemistry

基　　金：“核废物与环境安全”国防重点学科实验室开放基金(09zxsk02);中物院核物理与化学研究所科技创新基金(2009CX02)

摘　　要：应用群论及原子分子反应静力学方法推导VO基态(X^4∑^-)分子的离解极限。采用不同的算法,包括密度泛函B3LYP、B3P86、BP86、B3PW91法和MP2、MP4法,结合不同基组计算VO基态分子的平衡核间距、能量和振动频率。结果表明:用B3LYP法,对O原子使用6-31+G基组,V原子使用6-31++G^(**)基组时,算出的平衡几何结果、分子离解能和谐振频率和实验值最吻合。用该优选法和基组扫描计算VO(X^4∑^-)单点能,用Murrell-Sorbie函数拟合相应电子态的完整势能函数,并计算光谱常数。结果表明,用Murrell-Sorbie函数算的光谱常数ω_e,ω_ex_e,B_e,α_e,与实验结果很吻合,且优于前人工作,证明Murrell-Sorbie函数可准确描述VO基态。Based on the theory of atomic and molecular statics.The reasonable dissociation limit for the ground state of VO is drived The structural optimization and frequence analysis for the ground state（X^4Σ^-） of VO molecule has been calculated using different density functional theory methods or MP2,MP4 method with the basis set.Comparing the above calculation results,the conclusion is obtained that the B3LYP method with 6-311＋G basis set for O atom and 6-311＋＋G^＊＊ basis set for V atom is the most suitable for the geometric structure、vibrational frequence and dissociation energy.The analytical potential energy curve for the ground state（X^4Σ^-） of VO molecule is scanned using choiced method and basis sets,and then fitted to the Murrell-Sortie function using non-linear least squares method.At last the spectroscopy constants related to the analytical potential energy function are calculated.All calculation results are in good agreement with the experimental data.

关 键 词：VO 势能函数 光谱常数 密度泛函 

分 类 号：O641[理学—物理化学]